dicyclopropyl-4H-1,2,4-triazole-3-thiol

• ChemBase ID: 249514
• Molecular Formular: C8H11N3S
• Molecular Mass: 181.25804
• Monoisotopic Mass: 181.06736837
• SMILES: n1(c(nnc1S)C1CC1)C1CC1
• Canonical SMILES: Sc1nnc(n1C1CC1)C1CC1
• InChI: InChI=1S/C8H11N3S/c12-8-10-9-7(5-1-2-5)11(8)6-3-4-6/h5-6H,1-4H2,(H,10,12)
• InChIKey: POEHKVJDADUKKD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: dicyclopropyl-4H-1,2,4-triazole-3-thiol
• IUPAC Traditional name: dicyclopropyl-1,2,4-triazole-3-thiol
• Synonyms: 4,5-dicyclopropyl-4H-1,2,4-triazole-3-thiol

Database IDs

• MDL Number: MFCD06655865
• PubChem SID: 164305424
• PubChem CID: 4962443

CALCULATED PROPERTIES

• Acid pKa: 7.8004518
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.2615108
• LogD (pH = 7.4): 1.1248939
• Log P: 1.2638829
• Molar Refractivity: 50.6599 cm^3
• Polarizability: 18.77465 Å^3
• Polar Surface Area: 30.71 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 138 - 140°C
• Hydrophobicity(logP): 0.811

Product Information

• Purity: 95%